<div dir="ltr">Dear Sir,<div><br></div><div> Thank you so much for your solution. It converges smoothly.</div><div><br></div><div>with kind regards,</div><div><br></div><div><br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, 25 May 2020 at 19:08, Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">No.<br>
<br>
The proper solution is to look into case.scf1 and case.scf2<br>
<br>
In case.scf2 you can see that the intended EF is:<br>
<br>
:FER : F E R M I - ENERGY(TETRAH.M.)= -0.2835569073<br>
<br>
Edit case.in1 and put instead of 0.3 --> -0.2 for EF (1st line)<br>
<br>
Then do another run_lapw and it converges quickly.<br>
<br>
<br>
<br>
Am 25.05.2020 um 14:40 schrieb Laurence Marks:<br>
> Unfortunately the initial density and parameters are sometimes not very <br>
> good and leads to ghost bands in the 1st iteration. If you reduce the <br>
> RMTs to 2.0 (setrmt case -a O:2.0,Na:2.0 ; cp case*setrmt case.struct) <br>
> and then run there will be a warning in the 1st iteration, but for me it <br>
> ran OK. Alternatively reducing the global linearization energy in <br>
> case.in1 from 0.5 to 0.2 works with your RMTs.<br>
> <br>
> <br>
> <br>
> _____<br>
> Professor Laurence Marks<br>
> "Research is to see what everybody else has seen, and to think what <br>
> nobody else has thought", Albert Szent-Gyorgi<br>
> <a href="http://www.numis.northwestern.edu" rel="noreferrer" target="_blank">www.numis.northwestern.edu</a> <<a href="http://www.numis.northwestern.edu" rel="noreferrer" target="_blank">http://www.numis.northwestern.edu</a>><br>
> <br>
> On Mon, May 25, 2020, 04:16 shamik chakrabarti <<a href="mailto:shamik15041981@gmail.com" target="_blank">shamik15041981@gmail.com</a> <br>
> <mailto:<a href="mailto:shamik15041981@gmail.com" target="_blank">shamik15041981@gmail.com</a>>> wrote:<br>
> <br>
> Dear Wien2k users,<br>
> I have tried to simulate total<br>
> energy of Na2O after optimizing its volume. I have obtained Ghost<br>
> band error at the first cycle as;<br>
> <br>
> 'l2main' - QTL-B.GT.15., Ghostbands, check scf files<br>
> <br>
> In SCF2 file the following line indicates the error;<br>
> <br>
> :WARN : QTL-B value eq. 26.25 in Band of energy -0.42234 ATOM= <br>
> 2 L= 1<br>
> :WARN : You should change the E-parameter for this atom and L-value<br>
> in case.in1 (or try the -in1new switch)<br>
> <br>
> I am attaching the struct file herewith this mail.<br>
> <br>
> Looking forward to hearing from you.<br>
> <br>
> with regards,<br>
> -- <br>
> Dr. Shamik Chakrabarti<br>
> Research Fellow<br>
> Department of Physics<br>
> Indian Institute of Technology Patna<br>
> Bihta-801103<br>
> Patna<br>
> Bihar, India<br>
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<br>
-- <br>
Peter Blaha<br>
Inst.Materials Chemistry<br>
TU Vienna<br>
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Austria<br>
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</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div style="font-size:small">Dr. Shamik Chakrabarti</div><div style="font-size:small">Research Fellow </div><div style="font-size:small">Department of Physics</div><div style="font-size:small">Indian Institute of Technology Patna</div><div style="font-size:small">Bihta-801103</div><div style="font-size:small">Patna</div><div style="font-size:small">Bihar, India</div></div></div></div></div></div></div></div>